4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 712826
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H26N4O4/c1-14-4-5-17(27-14)15-10-16(21-20-15)18(24)23-8-9-26-13-19(25,12-23)11-22-6-2-3-7-22/h4-5,10,25H,2-3,6-9,11-13H2,1H3,(H,20,21)
• InChIKey: MRFQJYOACMXLFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.520663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.94438
• LogD (pH = 7.4): -1.4040262
• Log P: -0.52301186
• 摩尔折射率: 101.2862 cm^3
• 极化性: 39.38694 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.42
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 4